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Compile Data Set for Download or QSAR

Found 2 hits from Birla Institute of Technology and Science Pilani   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM50134770
PNG
(CHEMBL3754357)
Show SMILES COc1ccc(\C=C\C(=N\NC(N)=N)\c2ccc(Cl)cc2)cc1OC
Show InChI InChI=1S/C18H19ClN4O2/c1-24-16-10-4-12(11-17(16)25-2)3-9-15(22-23-18(20)21)13-5-7-14(19)8-6-13/h3-11H,1-2H3,(H4,20,21,23)/b9-3+,22-15-
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.42E+3n/an/an/an/an/an/a



Birla Institute of Technology and Science Pilani

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) using APP-based peptide as substrate incubated for 60 mins by FRET analysis


Bioorg Med Chem Lett 26: 33-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.11.044
BindingDB Entry DOI: 10.7270/Q23T9K1Q
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50161845
PNG
(CHEMBL3794321)
Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)NCC(=O)Nc1ccc(C)cc1C
Show InChI InChI=1S/C18H21N3O4S/c1-12-4-9-17(13(2)10-12)21-18(23)11-19-26(24,25)16-7-5-15(6-8-16)20-14(3)22/h4-10,19H,11H2,1-3H3,(H,20,22)(H,21,23)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.90E+3n/an/an/an/an/an/a



Birla Institute of Technology and Science Pilani

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in recombinant baculovirus-infected insect cells using rhodamine conjugated APP-based EVNLDAEFK as substrate afte...


Bioorg Med Chem 24: 2567-75 (2016)


Article DOI: 10.1016/j.bmc.2016.04.023
BindingDB Entry DOI: 10.7270/Q2CV4KNQ
More data for this
Ligand-Target Pair